Research workbench
Crystal structure of E. COLI fabi in complex with NADH and CG400549
Analyse Crystal structure of E. COLI fabi in complex with NADH and CG400549 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4CV2
- Type
- protein
- Length
- 475 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- EC
- 1.3.1.9
- UniProt
- C6EFU4
- Ligands
- NAI, PT6
- Pockets
- 3 · best druggability 0.58
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 237 | 47% helix, 17% strand | C6EFU4 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 238 | 47% helix, 17% strand | C6EFU4 |
Ligands and binding sites
- NAI · 1,4-dihydronicotinamide adenine dinucleotide · ligand · 2 copies · chains A, B
- PT6 · 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 309 | 0.58 | 0.77 | 36 | NAI, PT6 |
| 2 | 306 | 0.57 | 0.76 | 35 | NAI, PT6 |
| 3 | 111 | 0.40 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1712 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 4CV2 · Crystal structure of E. coli FabI in complex with NADH and CG400549 · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt C6EFU4
- Elsewhere: RCSB PDB 4CV2 · PDBe 4CV2 · UniProt C6EFU4
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